Investigation of the short-time proton dynamics in Li2NH across the order-disorder transition by neutron Compton scattering

DOI

Li2NH is known to undergo a second-order transition from a disordered anti-fluorite high temperature phase to a 2x2x2 superstructure low-temperature phase. The low-T structure is still subject of discussion from both an experimental and theoretical viewpoint. Presently there is a growing consensus based around a new LT structure (partially occupied, space group Fd-3m)which agrees with diffraction data and molecular dynamics simulations implementing Li/H quantum effects by means of a colored-noise quantum thermostat. Molecular dynamics simulations assess that, around 400K, the Li sub-lattice undergoes a transition from a solid to a quasi-liquid phase, where the Li ions are seen principally to oscillate around their respective lattice sites, having enough mobility to diffuse. NCS measurements across the phase transition can clarify these aspects in a unique way complementing ND/NMR/QENS.

Identifier
DOI https://doi.org/10.5286/ISIS.E.47622457
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/47622457
Provenance
Creator Dr Daniele Colognesi; Dr Alessandra Filabozzi; Dr Josh Makepeace; Professor Michele Catti; Dr Antonino Pietropaolo; Professor Bill David
Publisher ISIS Neutron and Muon Source
Publication Year 2017
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Natural Sciences; Physics
Temporal Coverage Begin 2014-02-12T00:00:00Z
Temporal Coverage End 2014-02-18T00:00:00Z